1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene

C149H174N4O2S — CID 157204627

IUPAC1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCn1c2ccccc2c2ccccc21.Cc1ccccc1.Cc1ccccc1.c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1
InChIInChI=1S/3C22H15N.C14H13N.C8H6O.C8H6S.2C7H8.7C5H12.C4H4O/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;1-2-9-17(10-3-1)23-20-13-7-6-12-19(20)22-18-11-5-4-8-16(18)14-15-21(22)23;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;2*1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;7*1-5(2,3)4;1-2-4-5-3-1/h3*1-15H;3-10H,2H2,1H3;2*1-6H;2*2-6H,1H3;7*1-4H3;1-4H
InChIKeyARFAHIXVJNIVKR-UHFFFAOYSA-N
MW2085.12 g/mol
LogP46.60
Rot. Bonds4

About 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene

1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene (PubChem CID 157204627) has the molecular formula C149H174N4O2S and a molecular weight of 2085.12 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene
PubChem CID157204627
Molecular FormulaC149H174N4O2S
Molecular Weight2085.12 g/mol
Exact Mass2083.34
IUPAC Name1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCn1c2ccccc2c2ccccc21.Cc1ccccc1.Cc1ccccc1.c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1
InChIInChI=1S/3C22H15N.C14H13N.C8H6O.C8H6S.2C7H8.7C5H12.C4H4O/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;1-2-9-17(10-3-1)23-20-13-7-6-12-19(20)22-18-11-5-4-8-16(18)14-15-21(22)23;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;2*1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;7*1-5(2,3)4;1-2-4-5-3-1/h3*1-15H;3-10H,2H2,1H3;2*1-6H;2*2-6H,1H3;7*1-4H3;1-4H
InChIKeyARFAHIXVJNIVKR-UHFFFAOYSA-N
XLogP46.60
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002085.12
LogP ≤ 546.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene with MolForge

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Related Compounds

[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 87281148
[(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 89707525
[(E)-[[11-(2-ethylhexyl)-5-(thiophene-2-carbonyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 89707531
[[[11-(2-Ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123229889
[[[11-(2-Ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123806523
[[[11-(2-Ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123985412
[[[11-(2-Ethylhexyl)-5-(thiophene-2-carbonyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124001669
[11-(Cyclohexylmethyl)-8-[[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone;(methylideneamino) thiophene-2-carboxylate
CID 144357869
[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 145152140
6-Dibenzofuran-4-yl-9-dibenzothiophen-2-yl-2-fluorocarbazole
CID 146368869
[(Z)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 154045123
[2-[3-[2,2-Bis(trimethylsilyl)ethyl]-2-tert-butylphenyl]-1-trimethylsilylethyl]-trimethylsilane;bis(1-tert-butylcyclopenta-1,3-diene);[2-[2-tert-butyl-3-[1,1-dideuterio-2,2-bis(trimethylsilyl)ethyl]phenyl]-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;tetrakis(2-tert-butyl-1,3-dimethylbenzene);3-tert-butylfuran;tetrakis(1-tert-butyl-2-methylbenzene);[2-(2-tert-butyl-3-methylphenyl)-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;[2-(2-tert-butyl-3-methylphenyl)-1-trimethylsilylethyl]-trimethylsilane;2-tert-butyl-1-methyl-3-(trifluoromethyl)benzene;1-tert-butyl-9-phenylcarbazole;9-(2-tert-butylphenyl)carbazole;4-tert-butyl-6-phenyldibenzofuran;(2-tert-butylphenyl)-trimethylsilane;3-tert-butylthiophene;1-tert-butyl-2-(trifluoromethyl)benzene;(2-tert-butyl-3-trimethylsilylphenyl)-trimethylsilane;1,2,3,5-tetradeuterio-4-(2,3-ditert-butylphenyl)-6-methylbenzene
CID 157837483

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene?
The IUPAC name of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene (CID 157204627) is 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene?
The canonical SMILES for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCn1c2ccccc2c2ccccc21.Cc1ccccc1.Cc1ccccc1.c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccoc1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene?
The InChIKey is ARFAHIXVJNIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H15N.C14H13N.C8H6O.C8H6S.2C7H8.7C5H12.C4H4O/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;1-2-9-17(10-3-1)23-20-13-7-6-12-19(20)22-18-11-5-4-8-16(18)14-15-21(22)23;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;2*1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;7*1-5(2,3)4;1-2-4-5-3-1/h3*1-15H;3-10H,2H2,1H3;2*1-6H;2*2-6H,1H3;7*1-4H3;1-4H.
What are the key properties of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene?
1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene has a molecular weight of 2085.12 g/mol, XLogP of 46.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);9-ethylcarbazole;furan;11-phenylbenzo[a]carbazole;5-phenylbenzo[b]carbazole;7-phenylbenzo[c]carbazole;toluene is sourced from PubChem (CID 157204627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).